GENERAL INFO

Title: 000246492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -849.604812632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7636 -0.2254 2.6688 3.2069

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.5020 -115.7645 -116.3305 -16.0372 1.5662 1.4159

JOB |

Energies

Energy Value Units
SCF Done: -849.604750598 Eh
Zero-point correction 0.376994 Eh
Thermal correction to Energy 0.395219 Eh
Thermal correction to Enthalpy 0.396163 Eh
Thermal correction to Gibbs Free Energy 0.330694 Eh
Sum of electronic and zero-point Energies -849.227757 Eh
Sum of electronic and thermal Energies -849.209532 Eh
Sum of electronic and thermal Enthalpies -849.208587 Eh
Sum of electronic and thermal Free Energies -849.274057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7717 -0.0407 -2.6723 3.2065

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3480 -115.7347 -116.9032 16.4186 -3.1822 1.4001

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